When I pick up a stable phase on R2SCAN phase diagram, how to find the real band gap of it?
I’ve noticed that the latest database contains no band structure information base on R2SCAN calculations 1, is it true?
If so, the band gap of the phase on R2SCAN phase diagram is actually calculated by the GGA(+U) functionals. Thus, the band gap value and the stability predictions would not have correspondence anymore.
Hi @peikai, that is correct. If a material has no NSCF calculation associated with it, then the band gap has a chance of being selected from the r2SCAN optimization or static. However, that is currently the exception. We intend to continue r2SCAN production to include other properties, but this is an ongoing process.
I will mention that the band gaps from ALL of the r2SCAN static calculations can be obtained through the
tasks API with the r2SCAN optimization/static
Thank you for your response. Looking forward to ongoing works.